Structure of PDB 5qr8 Chain B Binding Site BS02

Receptor Information
>5qr8 Chain B (length=428) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSSKDV
SVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQ
ELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQG
IRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLE
ELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGK
AFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGE
EGQALRRAHQRNVKHMRQLLMDRGLPVIPCPSHIIPIRVGNAALNSKLCD
LLLSKHGIYVQAINYPTVPRGEELLRLAPSPHHSPQMMEDFVEKLLLAWT
AVGLPLQCRRPVHFELMSEWERSYFGNM
Ligand information
Ligand IDNVD
InChIInChI=1S/C11H15N5/c1-15(2)11-5-3-10(4-6-11)7-14-16-8-12-13-9-16/h3-6,8-9,14H,7H2,1-2H3
InChIKeyZPORTAACPUBAHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(C)(C)c2ccc(CNn1cnnc1)cc2
CACTVS 3.385CN(C)c1ccc(CNn2cnnc2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CNn2cnnc2
FormulaC11 H15 N5
NameN-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
ChEMBLCHEMBL1562665
DrugBank
ZINCZINC000000468583
PDB chain5qr8 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5qr8 PanDDA analysis group deposition
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M142 F143 S144 D146
Binding residue
(residue number reindexed from 1)		M6 F7 S8 D10
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.37: 5-aminolevulinate synthase.
Gene Ontology
Molecular Function
GO:0003870 5-aminolevulinate synthase activity
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009058 biosynthetic process
GO:0033014 tetrapyrrole biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qr8, PDBe:5qr8, PDBj:5qr8
PDBsum5qr8
PubMed
UniProtP22557|HEM0_HUMAN 5-aminolevulinate synthase, erythroid-specific, mitochondrial (Gene Name=ALAS2)

[Back to BioLiP]